1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea

C18H29N5O2 — CID 71924273

IUPAC1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea
SMILESCCOC1CC(NC(=O)NCc2nnc3n2CCC3)C12CCCCC2
InChIInChI=1S/C18H29N5O2/c1-2-25-14-11-13(18(14)8-4-3-5-9-18)20-17(24)19-12-16-22-21-15-7-6-10-23(15)16/h13-14H,2-12H2,1H3,(H2,19,20,24)
InChIKeyZEUQQGXBPYSLAE-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.15
Rot. Bonds5

About 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea (PubChem CID 71924273) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea
PubChem CID71924273
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea
SMILESCCOC1CC(NC(=O)NCc2nnc3n2CCC3)C12CCCCC2
InChIInChI=1S/C18H29N5O2/c1-2-25-14-11-13(18(14)8-4-3-5-9-18)20-17(24)19-12-16-22-21-15-7-6-10-23(15)16/h13-14H,2-12H2,1H3,(H2,19,20,24)
InChIKeyZEUQQGXBPYSLAE-UHFFFAOYSA-N
XLogP2.15
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea (CID 71924273) is 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea is CCOC1CC(NC(=O)NCc2nnc3n2CCC3)C12CCCCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea?
The InChIKey is ZEUQQGXBPYSLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-25-14-11-13(18(14)8-4-3-5-9-18)20-17(24)19-12-16-22-21-15-7-6-10-23(15)16/h13-14H,2-12H2,1H3,(H2,19,20,24).
What are the key properties of 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea?
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea has a molecular weight of 347.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.5]nonan-1-yl)urea is sourced from PubChem (CID 71924273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).